[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 691280
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1oc2c(c1)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C20H28N2O2/c23-15-18-13-22(12-17(18)11-21-8-4-1-5-9-21)14-19-10-16-6-2-3-7-20(16)24-19/h2-3,6-7,10,17-18,23H,1,4-5,8-9,11-15H2/t17-,18-/m1/s1
• InChIKey: AJEWIUNPDRQXGA-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(1-benzofuran-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.42
• LOG S: -2.65
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): -3.6118653
• LogD (pH = 7.4): -1.0244011
• Log P: 1.8983791
• 摩尔折射率: 97.3321 cm^3
• 极化性: 39.04713 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.4181795
• 质子受体: 3
• 质子供体: 1